2-(4-chlorophenyl)-5-nitrobenzoic acid

C13H8ClNO4 — CID 68803337

IUPAC2-(4-chlorophenyl)-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1-c1ccc(Cl)cc1
InChIInChI=1S/C13H8ClNO4/c14-9-3-1-8(2-4-9)11-6-5-10(15(18)19)7-12(11)13(16)17/h1-7H,(H,16,17)
InChIKeyILPQQFXVJOMDIQ-UHFFFAOYSA-N
MW277.66 g/mol
LogP3.61
Rot. Bonds3

About 2-(4-chlorophenyl)-5-nitrobenzoic acid

2-(4-chlorophenyl)-5-nitrobenzoic acid (PubChem CID 68803337) has the molecular formula C13H8ClNO4 and a molecular weight of 277.66 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-nitrobenzoic acid
PubChem CID68803337
Molecular FormulaC13H8ClNO4
Molecular Weight277.66 g/mol
Exact Mass277.01
IUPAC Name2-(4-chlorophenyl)-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1-c1ccc(Cl)cc1
InChIInChI=1S/C13H8ClNO4/c14-9-3-1-8(2-4-9)11-6-5-10(15(18)19)7-12(11)13(16)17/h1-7H,(H,16,17)
InChIKeyILPQQFXVJOMDIQ-UHFFFAOYSA-N
XLogP3.61
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.66
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)-4-nitrobenzoic acid
CID 53225851
methyl 2-(4-chlorophenyl)-5-nitrobenzoate
CID 69324152
4-chloro-2-(4-nitrophenyl)benzoic acid
CID 175503510
2-[2-(4-chlorophenyl)-5-nitrophenyl]acetic acid
CID 11608998
5-chloro-2-(3,4-dinitrophenyl)benzoic acid
CID 174261890
CID 161054765
CID 161054765
5-nitro-2-phenylbenzoyl chloride
CID 21406523
1-(4-chlorophenyl)-2-methyl-4-nitrobenzene
CID 57438279
4-(5-nitro-2-phenylphenyl)phthalic acid
CID 175116891
2-[(E)-2-(4-chlorophenyl)ethenyl]-5-nitrobenzoic acid
CID 134086634
bis(4-nitrophthalic acid);zirconium
CID 5176883
carbonochloridic acid;1-chloro-4-nitrobenzene
CID 88640216

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-nitrobenzoic acid?
The IUPAC name of 2-(4-chlorophenyl)-5-nitrobenzoic acid (CID 68803337) is 2-(4-chlorophenyl)-5-nitrobenzoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-5-nitrobenzoic acid?
The canonical SMILES for 2-(4-chlorophenyl)-5-nitrobenzoic acid is O=C(O)c1cc([N+](=O)[O-])ccc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-5-nitrobenzoic acid?
The InChIKey is ILPQQFXVJOMDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNO4/c14-9-3-1-8(2-4-9)11-6-5-10(15(18)19)7-12(11)13(16)17/h1-7H,(H,16,17).
What are the key properties of 2-(4-chlorophenyl)-5-nitrobenzoic acid?
2-(4-chlorophenyl)-5-nitrobenzoic acid has a molecular weight of 277.66 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-nitrobenzoic acid is sourced from PubChem (CID 68803337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).